N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide

C24H19NO5S — CID 14255947

IUPACN-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide
SMILESO=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)C(=O)c1sc2ccccc2c1O
InChIInChI=1S/C24H19NO5S/c26-18-12-9-15(13-19(18)27)6-5-14-7-10-16(11-8-14)25-24(30)22(29)23-21(28)17-3-1-2-4-20(17)31-23/h1-4,7-13,26-28H,5-6H2,(H,25,30)
InChIKeyCVTPVAXKOAHHNL-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.62
Rot. Bonds6

About N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide

N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide (PubChem CID 14255947) has the molecular formula C24H19NO5S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide
PubChem CID14255947
Molecular FormulaC24H19NO5S
Molecular Weight433.49 g/mol
Exact Mass433.10
IUPAC NameN-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide
SMILESO=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)C(=O)c1sc2ccccc2c1O
InChIInChI=1S/C24H19NO5S/c26-18-12-9-15(13-19(18)27)6-5-14-7-10-16(11-8-14)25-24(30)22(29)23-21(28)17-3-1-2-4-20(17)31-23/h1-4,7-13,26-28H,5-6H2,(H,25,30)
InChIKeyCVTPVAXKOAHHNL-UHFFFAOYSA-N
XLogP4.62
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide?
The IUPAC name of N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide (CID 14255947) is N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide.
What is the SMILES notation for N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide?
The canonical SMILES for N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide is O=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)C(=O)c1sc2ccccc2c1O.
What is the InChIKey of N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide?
The InChIKey is CVTPVAXKOAHHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5S/c26-18-12-9-15(13-19(18)27)6-5-14-7-10-16(11-8-14)25-24(30)22(29)23-21(28)17-3-1-2-4-20(17)31-23/h1-4,7-13,26-28H,5-6H2,(H,25,30).
What are the key properties of N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide?
N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide has a molecular weight of 433.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoacetamide is sourced from PubChem (CID 14255947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).